ID: ALA3349290

Max Phase: Preclinical

Molecular Formula: C21H33NO2

Molecular Weight: 331.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CCC(=O)NC1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1

Standard InChI:  InChI=1S/C21H33NO2/c1-19-10-8-18(23)22-17(19)5-4-14-15(19)6-11-20(2)16(14)7-12-21(20)9-3-13-24-21/h14-17H,3-13H2,1-2H3,(H,22,23)/t14-,15+,16+,17?,19-,20+,21+/m1/s1

Standard InChI Key:  OHOUPBLLXCZHSW-UBDFTEGXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 331.50

Molecular Weight (Monoisotopic): 331.2511

AlogP: 4.06

#Rotatable Bonds: 0

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: 1.83

References

1. Rasmusson GH, Reynolds GF, Utne T, Jobson RB, Primka RL, Berman C, Brooks JR..  (1984)  Azasteroids as inhibitors of rat prostatic 5 alpha-reductase.,  27  (12): [PMID:6502599] [10.1021/jm00378a028]

2. Rasmusson GH, Reynolds GF, Steinberg NG, Walton E, Patel GF, Liang T, Cascieri MA, Cheung AH, Brooks JR, Berman C..  (1986)  Azasteroids: structure-activity relationships for inhibition of 5 alpha-reductase and of androgen receptor binding.,  29  (11): [PMID:3783591] [10.1021/jm00161a028]

Source

Source(1):

• Scientific Literature